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2-(aminomethyl)-3-(difluoromethyl)pyridine-4-carboxamide structure
2-(aminomethyl)-3-(difluoromethyl)pyridine-4-carboxamide structure

2-(aminomethyl)-3-(difluoromethyl)pyridine-4-carboxamide

Iupac Name:benzyl (2,5-dioxopyrrolidin-1-yl) carbonate
CAS No.: 13139-17-8
Molecular Weight:249.21944
Modify Date.: 2022-02-11 09:37
1. Names and Identifiers
1.1 Name
2-(aminomethyl)-3-(difluoromethyl)pyridine-4-carboxamide
1.2 Synonyms

AK255795 AKOS027286868

1.3 CAS No.
13139-17-8
1.4 CID
83172
1.5 Molecular Formula
C11H5Cl2F3N2 (isomer)
1.6 Inchi
InChI=1S/C12H11NO5/c14-10-6-7-11(15)13(10)18-12(16)17-8-9-4-2-1-3-5-9/h1-5H,6-8H2
1.7 InChkey
MJSHDCCLFGOEIK-UHFFFAOYSA-N
1.8 Canonical Smiles
C1CC(=O)N(C1=O)OC(=O)OCC2=CC=CC=C2
1.9 Isomers Smiles
C1CC(=O)N(C1=O)OC(=O)OCC2=CC=CC=C2
2. Properties
3.1 Melting point
80-82℃
3.1 Refractive index
1.583
3.1 Vapour pressure
1.23E-05mmHg at 25°C
3.1 Precise Quality
249.06400
3.1 PSA
72.91000
3.1 logP
1.34170
3. Safety and Handling
4.1 Risk Statements
R43
4.1 Safety Statements
S24/25
4.1 Packing Group
I; II; III
4.1 RIDADR
HAZARD
4.1 WGK Germany
3
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight: 249.21944g/mol
  • Molecular Formula: C11H5Cl2F3N2
  • Compound Is Canonicalized: True
  • XLogP3-AA: 1.1
  • Exact Mass: 249.06372245
  • Monoisotopic Mass: 249.06372245
  • Complexity: 332
  • Rotatable Bond Count: 5
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 5
  • Topological Polar Surface Area: 72.9
  • Heavy Atom Count: 18
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count: 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 1
  • CACTVS Substructure Key Fingerprint: AAADccByOAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABAAAAHgAEAAAADAChmAIwCIIQBACIAiFSGAACAAAgAAAoiAEACIgYJjKAsRiEMAAkxCGMqAeFwCAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
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